Examples

Notebooks

In the folder notebooks several notebooks, using Pluto.jl, for the simulation of GC-systems are available.

To use these notebooks Julia, v1.6 or above, must be installed and Pluto must be added:

julia> ]
(v1.7) pkg> add Pluto

To run Pluto, use the following commands:

julia> using Pluto
julia> Pluto.run()

Pluto will open your browser. In the field Open from file the URL of a notebook or the path to a locally downloaded notebook can be insert and the notebook will open and load the necessary packages.

Overview of notebooks

simulation_conventional_GC.jl - simulation of a conventional GC-system (constant temperature, constant diameter and constant film thickness along the column) and outlet pressure as "vacuum" or "atmospheric", now with option of flow or pressure control and temperature program notation in the typical form used in commercial GC software (temperature levels, holding times and heating ramps)
simulation_conventional_GC_load_2dbs.jl - simulation of a conventional GC-system (constant temperature, constant diameter and constant film thickness along the column) and loading of up to two different substance databases and simulation of the common substances with the same GC-system and comparing the result. Also, an option is given, to load measured retention times and compare these to the simulations. Same setting for programs as in simulation_conventional_GC.jl
simulation_example.jl - general example of simulation of a GC-system with optional thermal gradient (exponential/linear model of temperature change along the column) and constant diameter and constant film thickness along the column.
simulation_example_input_gradient_function.jl - simulation of a GC-system with optional thermal gradient where the temperature change along the column is defined by a user-defined equation (cosine-function as example)

Simulation of measurements

Two measurements from [8] will be simulated and compared to the measured chromatograms. The n-alkanes from n-nonane (C9) to n-triacontane (C30) are separated in a conventional GC and a thermal gradient GC . The database with the thermodynamic parameters is Database_Leppert2020b.csv.

Conventional GC

The conventional GC program simulated here is Prog. D from [8], a temperature program with two heating ramps, constant inlet pressure and a flame ionization detector (FID, atmospheric outlet pressure).

The standard options are used. Only the option ng (non-gradient) is changed to true. Because the conventional GC does not use non-uniform temperature, diameter or film thickness, the model can be simplified and the calculation of the separation is faster.

opt = GasChromatographySimulator.Options(ng=true)

GasChromatographySimulator.Options(OwrenZen5(), 1.0e-6, 0.001, "inlet", true, true, "Blumberg", "Pressure")

The column is defined as:

col = GasChromatographySimulator.Column(11.18, 0.104e-3, 0.104e-6, "FS5ms", "H2")

GasChromatographySimulator.Column(11.18, 0.000104, [0.000104], 1.04e-7, [1.04e-7], "FS5ms", "H2")

The program is defined as:

prog_D = GasChromatographySimulator.Program([0.0, 60.0, 1680.0, 60.0, 360.0, 60.0], [40.0, 40.0, 180.0, 180.0, 300.0, 300.0], 411564.0*ones(6), 101300.0.*ones(6), col.L)

GasChromatographySimulator.Program{GasChromatographySimulator.var"#gf#5"{Matrix{Float64}}}([0.0, 60.0, 1680.0, 60.0, 360.0, 60.0], [40.0, 40.0, 180.0, 180.0, 300.0, 300.0], [411564.0, 411564.0, 411564.0, 411564.0, 411564.0, 411564.0], [101300.0, 101300.0, 101300.0, 101300.0, 101300.0, 101300.0], GasChromatographySimulator.var"#gf#5"{Matrix{Float64}}([0.0 0.0 11.18 0.0; 0.0 0.0 11.18 0.0; … ; 0.0 0.0 11.18 0.0; 0.0 0.0 11.18 0.0]), [0.0 0.0 11.18 0.0; 0.0 0.0 11.18 0.0; … ; 0.0 0.0 11.18 0.0; 0.0 0.0 11.18 0.0], 11181×6 extrapolate(interpolate((0.0:0.001:11.18,::Vector{Float64}), ::Matrix{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
   ⋮                                       ⋮
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15, 6-element extrapolate(interpolate((::Vector{Float64},), ::Vector{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 411564.0
 411564.0
 411564.0
 411564.0
 411564.0
 411564.0, 6-element extrapolate(interpolate((::Vector{Float64},), ::Vector{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 101300.0
 101300.0
 101300.0
 101300.0
 101300.0
 101300.0)

We want to use all solutes for the stationary phase FS5ms, which are in the database. We load the database into a dataframe:

db_dataframe = DataFrame(CSV.File("../../data/Database_Leppert2020b.csv", header=1, silencewarnings=true))

22 rows × 11 columns

	Name	CAS	Phase	Tchar	thetachar	DeltaCp	phi0	Source	Cat_1	Cat_2	Cat_3
	String3	String15	String7	Float64	Float64	Float64	Float64	String15	String7	String7	String7
1	C9	111-84-2	FS5ms	98.04	30.17	89.34	0.001	Leppert2020b	alkane	alkanes	missing
2	C10	124-18-5	FS5ms	118.09	32.24	112.49	0.001	Leppert2020b	alkane	Grob	alkanes
3	C11	1120-21-4	FS5ms	137.07	33.71	116.04	0.001	Leppert2020b	alkane	Grob	alkanes
4	C12	112-40-3	FS5ms	154.78	34.92	121.44	0.001	Leppert2020b	alkane	alkanes	missing
5	C13	629-50-5	FS5ms	171.32	35.93	125.62	0.001	Leppert2020b	alkane	alkanes	missing
6	C14	629-59-4	FS5ms	186.83	36.76	126.76	0.001	Leppert2020b	alkane	alkanes	missing
7	C15	629-62-9	FS5ms	201.25	37.39	129.62	0.001	Leppert2020b	alkane	alkanes	missing
8	C16	544-76-3	FS5ms	215.1	38.46	142.18	0.001	Leppert2020b	alkane	alkanes	missing
9	C17	629-78-7	FS5ms	227.91	38.95	145.36	0.001	Leppert2020b	alkane	alkanes	missing
10	C18	593-45-3	FS5ms	240.1	39.58	153.29	0.001	Leppert2020b	alkane	alkanes	missing
11	C19	629-92-5	FS5ms	251.8	40.21	159.47	0.001	Leppert2020b	alkane	alkanes	missing
12	C20	112-95-8	FS5ms	262.81	40.67	164.99	0.001	Leppert2020b	alkane	alkanes	missing
13	C21	629-94-7	FS5ms	273.39	41.43	179.47	0.001	Leppert2020b	alkane	alkanes	missing
14	C22	629-97-0	FS5ms	283.55	41.89	183.35	0.001	Leppert2020b	alkane	alkanes	missing
15	C23	638-67-5	FS5ms	293.11	42.25	188.99	0.001	Leppert2020b	alkane	alkanes	missing
16	C24	646-31-1	FS5ms	302.05	42.21	188.53	0.001	Leppert2020b	alkane	alkanes	missing
17	C25	629-99-2	FS5ms	310.67	42.26	189.51	0.001	Leppert2020b	alkane	alkanes	missing
18	C26	630-1-3	FS5ms	320.42	44.16	216.77	0.001	Leppert2020b	alkane	missing	missing
19	C27	593-49-7	FS5ms	326.62	41.9	184.17	0.001	Leppert2020b	alkane	alkanes	missing
20	C28	630-2-4	FS5ms	334.19	41.82	183.91	0.001	Leppert2020b	alkane	missing	missing
21	C29	630-3-5	FS5ms	341.4	41.67	183.07	0.001	Leppert2020b	alkane	missing	missing
22	C30	638-68-6	FS5ms	348.39	41.57	183.28	0.001	Leppert2020b	alkane	alkanes	missing

and extract all the names of the substances with:

solutes = GasChromatographySimulator.all_solutes(col.sp, db_dataframe)

22-element Vector{String}:
 "C9"
 "C10"
 "C11"
 "C12"
 "C13"
 "C14"
 "C15"
 "C16"
 "C17"
 "C18"
 ⋮
 "C22"
 "C23"
 "C24"
 "C25"
 "C26"
 "C27"
 "C28"
 "C29"
 "C30"

The data for all solutes is finally loaded with:

t₀ = zeros(length(solutes))
τ₀ = zeros(length(solutes))
sub = GasChromatographySimulator.load_solute_database(db_dataframe, col.sp, col.gas, solutes, t₀, τ₀)

22-element Vector{GasChromatographySimulator.Substance}:
 GasChromatographySimulator.Substance("C9", "111-84-2", 371.19, 30.17, 89.34, 0.001, "Leppert2020b, alkane, alkanes", 0.0001253206335721764, 0.0, 0.0)
 GasChromatographySimulator.Substance("C10", "124-18-5", 391.24, 32.24, 112.49, 0.001, "Leppert2020b, alkane, Grob, alkanes", 0.00011884991852543487, 0.0, 0.0)
 GasChromatographySimulator.Substance("C11", "1120-21-4", 410.21999999999997, 33.71, 116.04, 0.001, "Leppert2020b, alkane, Grob, alkanes", 0.00011323854999018596, 0.0, 0.0)
 GasChromatographySimulator.Substance("C12", "112-40-3", 427.92999999999995, 34.92, 121.44, 0.001, "Leppert2020b, alkane, alkanes", 0.00010831148421185742, 0.0, 0.0)
 GasChromatographySimulator.Substance("C13", "629-50-5", 444.46999999999997, 35.93, 125.62, 0.001, "Leppert2020b, alkane, alkanes", 0.00010393999972322901, 0.0, 0.0)
 GasChromatographySimulator.Substance("C14", "629-59-4", 459.98, 36.76, 126.76, 0.001, "Leppert2020b, alkane, alkanes", 0.00010002700149772162, 0.0, 0.0)
 GasChromatographySimulator.Substance("C15", "629-62-9", 474.4, 37.39, 129.62, 0.001, "Leppert2020b, alkane, alkanes", 9.64976601701651e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C16", "544-76-3", 488.25, 38.46, 142.18, 0.001, "Leppert2020b, alkane, alkanes", 9.329323536538124e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C17", "629-78-7", 501.05999999999995, 38.95, 145.36, 0.001, "Leppert2020b, alkane, alkanes", 9.036687565381776e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C18", "593-45-3", 513.25, 39.58, 153.29, 0.001, "Leppert2020b, alkane, alkanes", 8.768068754143736e-5, 0.0, 0.0)
 ⋮
 GasChromatographySimulator.Substance("C22", "629-97-0", 556.7, 41.89, 183.35, 0.001, "Leppert2020b, alkane, alkanes", 7.879073502414208e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C23", "638-67-5", 566.26, 42.25, 188.99, 0.001, "Leppert2020b, alkane, alkanes", 7.693149436827684e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C24", "646-31-1", 575.2, 42.21, 188.53, 0.001, "Leppert2020b, alkane, alkanes", 7.518755251713027e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C25", "629-99-2", 583.8199999999999, 42.26, 189.51, 0.001, "Leppert2020b, alkane, alkanes", 7.354754525382887e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C26", "630-1-3", 593.5699999999999, 44.16, 216.77, 0.001, "Leppert2020b, alkane", 7.200161658208628e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C27", "593-49-7", 599.77, 41.9, 184.17, 0.001, "Leppert2020b, alkane, alkanes", 7.054117055654164e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C28", "630-2-4", 607.3399999999999, 41.82, 183.91, 0.001, "Leppert2020b, alkane", 6.915867131183108e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C29", "630-3-5", 614.55, 41.67, 183.07, 0.001, "Leppert2020b, alkane", 6.784748059430345e-5, 0.0, 0.0)
 GasChromatographySimulator.Substance("C30", "638-68-6", 621.54, 41.57, 183.28, 0.001, "Leppert2020b, alkane, alkanes", 6.660172475097402e-5, 0.0, 0.0)

The injection is assumed to be ideal with initial peak widths τ₀ of 0 seconds and occuring at the beginning of the temperature program (t₀ of 0 seconds).

The parameters are combined:

par = GasChromatographySimulator.Parameters(col, prog_D, sub, opt)

GasChromatographySimulator.Parameters(GasChromatographySimulator.Column(11.18, 0.000104, [0.000104], 1.04e-7, [1.04e-7], "FS5ms", "H2"), GasChromatographySimulator.Program{GasChromatographySimulator.var"#gf#5"{Matrix{Float64}}}([0.0, 60.0, 1680.0, 60.0, 360.0, 60.0], [40.0, 40.0, 180.0, 180.0, 300.0, 300.0], [411564.0, 411564.0, 411564.0, 411564.0, 411564.0, 411564.0], [101300.0, 101300.0, 101300.0, 101300.0, 101300.0, 101300.0], GasChromatographySimulator.var"#gf#5"{Matrix{Float64}}([0.0 0.0 11.18 0.0; 0.0 0.0 11.18 0.0; … ; 0.0 0.0 11.18 0.0; 0.0 0.0 11.18 0.0]), [0.0 0.0 11.18 0.0; 0.0 0.0 11.18 0.0; … ; 0.0 0.0 11.18 0.0; 0.0 0.0 11.18 0.0], 11181×6 extrapolate(interpolate((0.0:0.001:11.18,::Vector{Float64}), ::Matrix{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
   ⋮                                       ⋮
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15
 313.15  313.15  453.15  453.15  573.15  573.15, 6-element extrapolate(interpolate((::Vector{Float64},), ::Vector{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 411564.0
 411564.0
 411564.0
 411564.0
 411564.0
 411564.0, 6-element extrapolate(interpolate((::Vector{Float64},), ::Vector{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 101300.0
 101300.0
 101300.0
 101300.0
 101300.0
 101300.0), GasChromatographySimulator.Substance[GasChromatographySimulator.Substance("C9", "111-84-2", 371.19, 30.17, 89.34, 0.001, "Leppert2020b, alkane, alkanes", 0.0001253206335721764, 0.0, 0.0), GasChromatographySimulator.Substance("C10", "124-18-5", 391.24, 32.24, 112.49, 0.001, "Leppert2020b, alkane, Grob, alkanes", 0.00011884991852543487, 0.0, 0.0), GasChromatographySimulator.Substance("C11", "1120-21-4", 410.21999999999997, 33.71, 116.04, 0.001, "Leppert2020b, alkane, Grob, alkanes", 0.00011323854999018596, 0.0, 0.0), GasChromatographySimulator.Substance("C12", "112-40-3", 427.92999999999995, 34.92, 121.44, 0.001, "Leppert2020b, alkane, alkanes", 0.00010831148421185742, 0.0, 0.0), GasChromatographySimulator.Substance("C13", "629-50-5", 444.46999999999997, 35.93, 125.62, 0.001, "Leppert2020b, alkane, alkanes", 0.00010393999972322901, 0.0, 0.0), GasChromatographySimulator.Substance("C14", "629-59-4", 459.98, 36.76, 126.76, 0.001, "Leppert2020b, alkane, alkanes", 0.00010002700149772162, 0.0, 0.0), GasChromatographySimulator.Substance("C15", "629-62-9", 474.4, 37.39, 129.62, 0.001, "Leppert2020b, alkane, alkanes", 9.64976601701651e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C16", "544-76-3", 488.25, 38.46, 142.18, 0.001, "Leppert2020b, alkane, alkanes", 9.329323536538124e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C17", "629-78-7", 501.05999999999995, 38.95, 145.36, 0.001, "Leppert2020b, alkane, alkanes", 9.036687565381776e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C18", "593-45-3", 513.25, 39.58, 153.29, 0.001, "Leppert2020b, alkane, alkanes", 8.768068754143736e-5, 0.0, 0.0)  …  GasChromatographySimulator.Substance("C21", "629-94-7", 546.54, 41.43, 179.47, 0.001, "Leppert2020b, alkane, alkanes", 8.077845767414391e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C22", "629-97-0", 556.7, 41.89, 183.35, 0.001, "Leppert2020b, alkane, alkanes", 7.879073502414208e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C23", "638-67-5", 566.26, 42.25, 188.99, 0.001, "Leppert2020b, alkane, alkanes", 7.693149436827684e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C24", "646-31-1", 575.2, 42.21, 188.53, 0.001, "Leppert2020b, alkane, alkanes", 7.518755251713027e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C25", "629-99-2", 583.8199999999999, 42.26, 189.51, 0.001, "Leppert2020b, alkane, alkanes", 7.354754525382887e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C26", "630-1-3", 593.5699999999999, 44.16, 216.77, 0.001, "Leppert2020b, alkane", 7.200161658208628e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C27", "593-49-7", 599.77, 41.9, 184.17, 0.001, "Leppert2020b, alkane, alkanes", 7.054117055654164e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C28", "630-2-4", 607.3399999999999, 41.82, 183.91, 0.001, "Leppert2020b, alkane", 6.915867131183108e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C29", "630-3-5", 614.55, 41.67, 183.07, 0.001, "Leppert2020b, alkane", 6.784748059430345e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C30", "638-68-6", 621.54, 41.57, 183.28, 0.001, "Leppert2020b, alkane, alkanes", 6.660172475097402e-5, 0.0, 0.0)], GasChromatographySimulator.Options(OwrenZen5(), 1.0e-6, 0.001, "inlet", true, true, "Blumberg", "Pressure"))

The temperature program and the pressure/flow program can be plotted:

p_flow = GasChromatographySimulator.plot_flow(par)
p_press = GasChromatographySimulator.plot_pressure(par)
p_temp = GasChromatographySimulator.plot_temperature(par)
l = @layout([a{0.65w} [b; c]])
p_TpF = plot(p_temp, p_press, p_flow, layout=l)

And the simulation is run:

peaklist, sol = GasChromatographySimulator.simulate(par)
peaklist

22 rows × 9 columns

	Name	tR	τR	TR	σR	uR	kR	Res	Δs
	String	Float64	Float64	Float64	Float64	Float64	Float64	Float64	Float64
1	C9	140.736	0.389365	46.728	0.108043	0.277485	8.15494	62.0615	251.3
2	C10	260.067	0.572035	56.6723	0.111085	0.194193	11.8077	60.3035	241.968
3	C11	412.8	0.694334	69.4	0.111529	0.160628	14.0838	57.6982	230.933
4	C12	580.176	0.756106	83.348	0.110697	0.146405	15.0983	54.1223	216.517
5	C13	747.111	0.786098	97.2593	0.1094	0.139168	15.4922	50.2939	201.185
6	C14	907.119	0.804631	110.593	0.108069	0.134309	15.6749	47.6137	190.458
7	C15	1061.4	0.815528	123.45	0.106795	0.130952	15.7157	45.0212	180.085
8	C16	1208.71	0.820451	135.726	0.105629	0.128745	15.6462	42.3496	169.4
9	C17	1348.33	0.827944	147.361	0.104652	0.1264	15.6276	40.2379	160.952
10	C18	1481.96	0.832643	158.497	0.103787	0.124648	15.5575	37.8877	151.551
11	C19	1608.62	0.838851	169.052	0.103062	0.122861	15.5183	36.125	144.5
12	C20	1730.23	0.844286	179.186	0.102429	0.12132	15.4662	40.1499	161.572
13	C21	1849.8	0.644716	196.599	0.102731	0.159343	11.2113	30.4644	123.538
14	C22	1915.21	0.428977	218.405	0.101667	0.236998	6.95413	29.0921	116.678
15	C23	1961.05	0.358729	233.682	0.100826	0.281064	5.56513	27.037	108.237
16	C24	1998.01	0.324749	246.002	0.0994335	0.306186	4.92608	25.2133	100.886
17	C25	2029.76	0.305047	256.588	0.0978042	0.32062	4.57987	23.8793	95.5247
18	C26	2058.46	0.295771	266.153	0.0971876	0.328591	4.3767	22.1994	88.7995
19	C27	2084.51	0.291112	274.838	0.0969698	0.333102	4.24481	21.1971	84.7895
20	C28	2109.06	0.287879	283.02	0.0965487	0.335379	4.15533	20.1803	80.7212
21	C29	2132.24	0.286462	290.747	0.0963638	0.336393	4.09026	19.3098	77.2394
22	C30	2154.34	0.285686	298.112	0.0961542	0.336573	4.04139	NaN	NaN

The file Leppert2020b_measured_RT_progD.csv contains the retention times and peak widths (as standard deviations) from the measured chromatogram.

measurement_D = DataFrame(CSV.File("../../data/measurements/Leppert2020b_measured_RT_progD.csv", header=1, silencewarnings=true))
measurement_D[!, 2] = measurement_D[!, 2] .* 60.0 # conversion from min -> s
rename!(measurement_D, [:Name, :tR, :τR])

22 rows × 3 columns

	Name	tR	τR
	String3	Float64	Float64
1	C9	151.02	0.452
2	C10	273.54	0.654
3	C11	428.88	0.801
4	C12	596.28	0.872
5	C13	763.08	0.918
6	C14	923.88	0.926
7	C15	1077.24	0.944
8	C16	1223.22	0.936
9	C17	1362.06	0.94
10	C18	1494.18	0.951
11	C19	1620.36	0.956
12	C20	1741.08	0.988
13	C21	1853.28	0.657
14	C22	1914.18	0.466
15	C23	1958.04	0.391
16	C24	1993.92	0.38
17	C25	2025.18	0.343
18	C26	2053.44	0.333
19	C27	2079.42	0.327
20	C28	2103.9	0.311
21	C29	2127.0	0.318
22	C30	2149.2	0.306

The simulated and measured separations can be compared by comparing the peak lists:

compare = GasChromatographySimulator.compare_peaklist(measurement_D, peaklist)

22 rows × 9 columns

	Name	tR1	tR2	ΔtR	rel_tR	τR1	τR2	ΔτR	rel_τR
	String3	Float64	Float64	Float64	Float64	Float64	Float64	Float64	Float64
1	C9	151.02	140.736	10.2845	6.81002	0.452	0.389365	0.0626355	13.8574
2	C10	273.54	260.067	13.4728	4.92534	0.654	0.572035	0.0819647	12.5328
3	C11	428.88	412.8	16.0797	3.74923	0.801	0.694334	0.106666	13.3166
4	C12	596.28	580.176	16.1041	2.70077	0.872	0.756106	0.115894	13.2906
5	C13	763.08	747.111	15.9688	2.09268	0.918	0.786098	0.131902	14.3684
6	C14	923.88	907.119	16.761	1.8142	0.926	0.804631	0.121369	13.1068
7	C15	1077.24	1061.4	15.8375	1.47019	0.944	0.815528	0.128472	13.6094
8	C16	1223.22	1208.71	14.51	1.18622	0.936	0.820451	0.115549	12.345
9	C17	1362.06	1348.33	13.7323	1.0082	0.94	0.827944	0.112056	11.9209
10	C18	1494.18	1481.96	12.2153	0.817528	0.951	0.832643	0.118357	12.4456
11	C19	1620.36	1608.62	11.7373	0.724366	0.956	0.838851	0.117149	12.254
12	C20	1741.08	1730.23	10.8507	0.623217	0.988	0.844286	0.143714	14.546
13	C21	1853.28	1849.8	3.48419	0.188001	0.657	0.644716	0.0122839	1.8697
14	C22	1914.18	1915.21	-1.03465	-0.0540518	0.466	0.428977	0.0370227	7.94478
15	C23	1958.04	1961.05	-3.00671	-0.153557	0.391	0.358729	0.0322711	8.25348
16	C24	1993.92	1998.01	-4.08506	-0.204876	0.38	0.324749	0.055251	14.5397
17	C25	2025.18	2029.76	-4.5835	-0.226326	0.343	0.305047	0.037953	11.065
18	C26	2053.44	2058.46	-5.01769	-0.244356	0.333	0.295771	0.0372289	11.1798
19	C27	2079.42	2084.51	-5.09458	-0.245	0.327	0.291112	0.0358884	10.975
20	C28	2103.9	2109.06	-5.16049	-0.245282	0.311	0.287879	0.0231208	7.43435
21	C29	2127.0	2132.24	-5.24121	-0.246413	0.318	0.286462	0.0315379	9.91757
22	C30	2149.2	2154.34	-5.13739	-0.239037	0.306	0.285686	0.0203141	6.63858

or by comparing the chromatograms:

chrom_D = DataFrame(CSV.File("../../data/measurements/Leppert2020b_measured_Chrom_progD.csv", header=1, silencewarnings=true))
p_chrom, t, chrom = GasChromatographySimulator.plot_chromatogram(peaklist, (0.0, round(chrom_D[end,1];sigdigits=2)); annotation=false, number=true, mirror=true, offset=0.0)
plot!(p_chrom, chrom_D[!,1], chrom_D[!,2].*400.0.+0.1)
ylims!(-1.6,1.6)
xlims!(0.0,round(chrom_D[end,1];sigdigits=2))
p_chrom

Thermal gradient GC

The following example of a thermal gradient GC is the example medium gradient from [8].

Standard options are used:

opt_tg = GasChromatographySimulator.Options()

GasChromatographySimulator.Options(OwrenZen5(), 1.0e-6, 0.001, "inlet", true, false, "Blumberg", "Pressure")

And the column is defined as:

col_tg = GasChromatographySimulator.Column(2.05, 0.104e-3, 0.104e-6, "FS5ms", "He")

GasChromatographySimulator.Column(2.05, 0.000104, [0.000104], 1.04e-7, [1.04e-7], "FS5ms", "He")

The program is taken from the measured temperatures and pressures during the GC run, stored in the file Leppert2020b_prog_settings_med_gradient_x90.csv:

prog_settings = DataFrame(CSV.File("../../data/measurements/Leppert2020b_prog_settings_med_gradient_x90.csv", header=1, silencewarnings=true))
# use only every 20th measurement
time = cumsum(prog_settings.Deltat)[1:20:end]
time_steps = Array{Float64}(undef, length(time))
for i=2:length(time)
    time_steps[i] = time[i]-time[i-1]
end
time_steps[1] = 0.0
temp_steps = prog_settings.T[1:20:end]
ΔT_steps = prog_settings.DeltaT[1:20:end]
pin_steps = prog_settings.pinj[1:20:end].*1000.0 .+ 101300.0
pout_steps = prog_settings.pdet[1:20:end].*1000.0
α_steps = -3.0.*ones(length(ΔT_steps))
x₀_steps = zeros(length(ΔT_steps))
L₀_steps = col_tg.L.*ones(length(ΔT_steps))
prog_med_grad = GasChromatographySimulator.Program(time_steps, temp_steps, pin_steps, pout_steps, ΔT_steps, x₀_steps, L₀_steps, α_steps, "outlet", col_tg.L)

GasChromatographySimulator.Program{GasChromatographySimulator.var"#gf#2"{String, Matrix{Float64}}}([0.0, 0.9200000000000003, 0.9100000000000007, 0.9199999999999986, 0.9199999999999995, 0.910000000000001, 0.9199999999999999, 0.9199999999999982, 0.9200000000000008, 0.9300000000000006  …  0.9199999999999875, 0.9100000000000108, 0.9200000000000017, 0.9099999999999966, 0.9200000000000017, 0.9099999999999966, 0.9200000000000017, 0.9099999999999966, 0.9099999999999966, 0.9200000000000017], [49.323, 48.954, 49.323, 49.077, 49.569, 49.446, 48.831, 49.323, 49.077, 49.077  …  63.099, 56.211, 51.414, 48.339, 46.74, 45.51, 44.895, 44.28, 43.911, 43.542], [354589.48, 354562.67000000004, 354589.48, 354571.61, 354607.32, 354598.4, 354553.72, 354589.48, 354571.61, 354571.61  …  355560.34, 355082.14, 354740.58, 354517.9, 354400.94, 354310.42000000004, 354264.98, 354219.43, 354192.04000000004, 354164.6], [230168.87, 230224.3, 230168.87, 230205.81999999998, 230131.96, 230150.41, 230242.79, 230168.87, 230205.81999999998, 230205.81999999998  …  228154.50999999998, 229148.40000000002, 229856.25, 230316.84999999998, 230558.51, 230745.38999999998, 230839.16, 230933.15000000002, 230989.65000000002, 231046.23], GasChromatographySimulator.var"#gf#2"{String, Matrix{Float64}}("outlet", [-2.829 0.0 2.05 -3.0; -2.46 0.0 2.05 -3.0; … ; -1.23 0.0 2.05 -3.0; -0.984 0.0 2.05 -3.0]), [-2.829 0.0 2.05 -3.0; -2.46 0.0 2.05 -3.0; … ; -1.23 0.0 2.05 -3.0; -0.984 0.0 2.05 -3.0], 2051×108 extrapolate(interpolate((0.0:0.001:2.05,::Vector{Float64}), ::Matrix{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 319.644  319.644  319.644  319.89   …  316.077  315.954  315.831  315.708
 319.644  319.644  319.644  319.89      316.077  315.954  315.831  315.708
 319.645  319.644  319.645  319.89      316.077  315.954  315.831  315.708
 319.645  319.645  319.645  319.891     316.078  315.954  315.831  315.708
 319.645  319.645  319.645  319.891     316.078  315.955  315.831  315.708
 319.645  319.645  319.645  319.891  …  316.078  315.955  315.832  315.708
 319.646  319.645  319.646  319.891     316.078  315.955  315.832  315.709
 319.646  319.646  319.646  319.892     316.078  315.955  315.832  315.709
 319.646  319.646  319.646  319.892     316.079  315.955  315.832  315.709
 319.646  319.646  319.646  319.892     316.079  315.955  315.832  315.709
   ⋮                                 ⋱             ⋮               
 322.44   322.075  322.44   322.199     318.022  317.413  317.046  316.68
 322.444  322.079  322.444  322.203     318.025  317.415  317.048  316.682
 322.448  322.082  322.448  322.206     318.028  317.417  317.05   316.683
 322.452  322.086  322.452  322.21   …  318.03   317.419  317.052  316.685
 322.456  322.089  322.456  322.213     318.033  317.421  317.054  316.686
 322.46   322.093  322.46   322.217     318.036  317.423  317.056  316.688
 322.465  322.097  322.465  322.22      318.039  317.426  317.057  316.689
 322.469  322.1    322.469  322.224     318.042  317.428  317.059  316.691
 322.473  322.104  322.473  322.227  …  318.045  317.43   317.061  316.692, 108-element extrapolate(interpolate((::Vector{Float64},), ::Vector{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 354589.48
 354562.67000000004
 354589.48
 354571.61
 354607.32
 354598.4
 354553.72
 354589.48
 354571.61
 354571.61
      ⋮
 355082.14
 354740.58
 354517.9
 354400.94
 354310.42000000004
 354264.98
 354219.43
 354192.04000000004
 354164.6, 108-element extrapolate(interpolate((::Vector{Float64},), ::Vector{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 230168.87
 230224.3
 230168.87
 230205.81999999998
 230131.96
 230150.41
 230242.79
 230168.87
 230205.81999999998
 230205.81999999998
      ⋮
 229148.40000000002
 229856.25
 230316.84999999998
 230558.51
 230745.38999999998
 230839.16
 230933.15000000002
 230989.65000000002
 231046.23)

The same solutes are used as in the previous example.

The parameters are combined:

par_tg = GasChromatographySimulator.Parameters(col_tg, prog_med_grad, sub, opt_tg)

GasChromatographySimulator.Parameters(GasChromatographySimulator.Column(2.05, 0.000104, [0.000104], 1.04e-7, [1.04e-7], "FS5ms", "He"), GasChromatographySimulator.Program{GasChromatographySimulator.var"#gf#2"{String, Matrix{Float64}}}([0.0, 0.9200000000000003, 0.9100000000000007, 0.9199999999999986, 0.9199999999999995, 0.910000000000001, 0.9199999999999999, 0.9199999999999982, 0.9200000000000008, 0.9300000000000006  …  0.9199999999999875, 0.9100000000000108, 0.9200000000000017, 0.9099999999999966, 0.9200000000000017, 0.9099999999999966, 0.9200000000000017, 0.9099999999999966, 0.9099999999999966, 0.9200000000000017], [49.323, 48.954, 49.323, 49.077, 49.569, 49.446, 48.831, 49.323, 49.077, 49.077  …  63.099, 56.211, 51.414, 48.339, 46.74, 45.51, 44.895, 44.28, 43.911, 43.542], [354589.48, 354562.67000000004, 354589.48, 354571.61, 354607.32, 354598.4, 354553.72, 354589.48, 354571.61, 354571.61  …  355560.34, 355082.14, 354740.58, 354517.9, 354400.94, 354310.42000000004, 354264.98, 354219.43, 354192.04000000004, 354164.6], [230168.87, 230224.3, 230168.87, 230205.81999999998, 230131.96, 230150.41, 230242.79, 230168.87, 230205.81999999998, 230205.81999999998  …  228154.50999999998, 229148.40000000002, 229856.25, 230316.84999999998, 230558.51, 230745.38999999998, 230839.16, 230933.15000000002, 230989.65000000002, 231046.23], GasChromatographySimulator.var"#gf#2"{String, Matrix{Float64}}("outlet", [-2.829 0.0 2.05 -3.0; -2.46 0.0 2.05 -3.0; … ; -1.23 0.0 2.05 -3.0; -0.984 0.0 2.05 -3.0]), [-2.829 0.0 2.05 -3.0; -2.46 0.0 2.05 -3.0; … ; -1.23 0.0 2.05 -3.0; -0.984 0.0 2.05 -3.0], 2051×108 extrapolate(interpolate((0.0:0.001:2.05,::Vector{Float64}), ::Matrix{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 319.644  319.644  319.644  319.89   …  316.077  315.954  315.831  315.708
 319.644  319.644  319.644  319.89      316.077  315.954  315.831  315.708
 319.645  319.644  319.645  319.89      316.077  315.954  315.831  315.708
 319.645  319.645  319.645  319.891     316.078  315.954  315.831  315.708
 319.645  319.645  319.645  319.891     316.078  315.955  315.831  315.708
 319.645  319.645  319.645  319.891  …  316.078  315.955  315.832  315.708
 319.646  319.645  319.646  319.891     316.078  315.955  315.832  315.709
 319.646  319.646  319.646  319.892     316.078  315.955  315.832  315.709
 319.646  319.646  319.646  319.892     316.079  315.955  315.832  315.709
 319.646  319.646  319.646  319.892     316.079  315.955  315.832  315.709
   ⋮                                 ⋱             ⋮               
 322.44   322.075  322.44   322.199     318.022  317.413  317.046  316.68
 322.444  322.079  322.444  322.203     318.025  317.415  317.048  316.682
 322.448  322.082  322.448  322.206     318.028  317.417  317.05   316.683
 322.452  322.086  322.452  322.21   …  318.03   317.419  317.052  316.685
 322.456  322.089  322.456  322.213     318.033  317.421  317.054  316.686
 322.46   322.093  322.46   322.217     318.036  317.423  317.056  316.688
 322.465  322.097  322.465  322.22      318.039  317.426  317.057  316.689
 322.469  322.1    322.469  322.224     318.042  317.428  317.059  316.691
 322.473  322.104  322.473  322.227  …  318.045  317.43   317.061  316.692, 108-element extrapolate(interpolate((::Vector{Float64},), ::Vector{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 354589.48
 354562.67000000004
 354589.48
 354571.61
 354607.32
 354598.4
 354553.72
 354589.48
 354571.61
 354571.61
      ⋮
 355082.14
 354740.58
 354517.9
 354400.94
 354310.42000000004
 354264.98
 354219.43
 354192.04000000004
 354164.6, 108-element extrapolate(interpolate((::Vector{Float64},), ::Vector{Float64}, Gridded(Linear())), Flat()) with element type Float64:
 230168.87
 230224.3
 230168.87
 230205.81999999998
 230131.96
 230150.41
 230242.79
 230168.87
 230205.81999999998
 230205.81999999998
      ⋮
 229148.40000000002
 229856.25
 230316.84999999998
 230558.51
 230745.38999999998
 230839.16
 230933.15000000002
 230989.65000000002
 231046.23), GasChromatographySimulator.Substance[GasChromatographySimulator.Substance("C9", "111-84-2", 371.19, 30.17, 89.34, 0.001, "Leppert2020b, alkane, alkanes", 0.0001253206335721764, 0.0, 0.0), GasChromatographySimulator.Substance("C10", "124-18-5", 391.24, 32.24, 112.49, 0.001, "Leppert2020b, alkane, Grob, alkanes", 0.00011884991852543487, 0.0, 0.0), GasChromatographySimulator.Substance("C11", "1120-21-4", 410.21999999999997, 33.71, 116.04, 0.001, "Leppert2020b, alkane, Grob, alkanes", 0.00011323854999018596, 0.0, 0.0), GasChromatographySimulator.Substance("C12", "112-40-3", 427.92999999999995, 34.92, 121.44, 0.001, "Leppert2020b, alkane, alkanes", 0.00010831148421185742, 0.0, 0.0), GasChromatographySimulator.Substance("C13", "629-50-5", 444.46999999999997, 35.93, 125.62, 0.001, "Leppert2020b, alkane, alkanes", 0.00010393999972322901, 0.0, 0.0), GasChromatographySimulator.Substance("C14", "629-59-4", 459.98, 36.76, 126.76, 0.001, "Leppert2020b, alkane, alkanes", 0.00010002700149772162, 0.0, 0.0), GasChromatographySimulator.Substance("C15", "629-62-9", 474.4, 37.39, 129.62, 0.001, "Leppert2020b, alkane, alkanes", 9.64976601701651e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C16", "544-76-3", 488.25, 38.46, 142.18, 0.001, "Leppert2020b, alkane, alkanes", 9.329323536538124e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C17", "629-78-7", 501.05999999999995, 38.95, 145.36, 0.001, "Leppert2020b, alkane, alkanes", 9.036687565381776e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C18", "593-45-3", 513.25, 39.58, 153.29, 0.001, "Leppert2020b, alkane, alkanes", 8.768068754143736e-5, 0.0, 0.0)  …  GasChromatographySimulator.Substance("C21", "629-94-7", 546.54, 41.43, 179.47, 0.001, "Leppert2020b, alkane, alkanes", 8.077845767414391e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C22", "629-97-0", 556.7, 41.89, 183.35, 0.001, "Leppert2020b, alkane, alkanes", 7.879073502414208e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C23", "638-67-5", 566.26, 42.25, 188.99, 0.001, "Leppert2020b, alkane, alkanes", 7.693149436827684e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C24", "646-31-1", 575.2, 42.21, 188.53, 0.001, "Leppert2020b, alkane, alkanes", 7.518755251713027e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C25", "629-99-2", 583.8199999999999, 42.26, 189.51, 0.001, "Leppert2020b, alkane, alkanes", 7.354754525382887e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C26", "630-1-3", 593.5699999999999, 44.16, 216.77, 0.001, "Leppert2020b, alkane", 7.200161658208628e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C27", "593-49-7", 599.77, 41.9, 184.17, 0.001, "Leppert2020b, alkane, alkanes", 7.054117055654164e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C28", "630-2-4", 607.3399999999999, 41.82, 183.91, 0.001, "Leppert2020b, alkane", 6.915867131183108e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C29", "630-3-5", 614.55, 41.67, 183.07, 0.001, "Leppert2020b, alkane", 6.784748059430345e-5, 0.0, 0.0), GasChromatographySimulator.Substance("C30", "638-68-6", 621.54, 41.57, 183.28, 0.001, "Leppert2020b, alkane, alkanes", 6.660172475097402e-5, 0.0, 0.0)], GasChromatographySimulator.Options(OwrenZen5(), 1.0e-6, 0.001, "inlet", true, false, "Blumberg", "Pressure"))

The temperature program and the pressure/flow program can be plotted:

p_flow_tg = GasChromatographySimulator.plot_flow(par_tg)
p_press_tg = GasChromatographySimulator.plot_pressure(par_tg)
p_temp_tg = GasChromatographySimulator.plot_temperature(par_tg)
l = @layout([a{0.65w} [b; c]])
p_TpF_tg = plot(p_temp_tg, p_press_tg, p_flow_tg, layout=l)

And the simulation is run:

peaklist_tg, sol_tg = GasChromatographySimulator.simulate(par_tg)
peaklist_tg

22 rows × 9 columns

	Name	tR	τR	TR	σR	uR	kR	Res	Δs
	String	Float64	Float64	Float64	Float64	Float64	Float64	Float64	Float64
1	C9	14.9798	0.049298	75.4821	0.0184568	0.374392	2.26514	22.3181	89.7806
2	C10	18.8744	0.0379536	96.402	0.0145397	0.383092	2.08467	20.292	81.2319
3	C11	21.8124	0.0344387	111.891	0.0120874	0.350983	2.28049	18.2754	73.112
4	C12	24.2789	0.0330431	125.302	0.0104472	0.316169	2.57205	16.6262	66.5048
5	C13	26.4775	0.0330775	136.986	0.00928411	0.280677	2.96166	15.3247	61.3002
6	C14	28.5219	0.0336235	147.958	0.00843564	0.250885	3.3746	14.2376	56.9528
7	C15	30.4589	0.0344016	158.152	0.00774671	0.225185	3.82227	13.2009	52.8076
8	C16	32.3036	0.0354683	168.0	0.00727081	0.204994	4.24796	12.4354	49.7431
9	C17	34.0856	0.0361809	177.572	0.00682457	0.188624	4.65651	11.6472	46.5915
10	C18	35.7945	0.0371806	186.652	0.00649024	0.17456	5.06846	11.008	44.0348
11	C19	37.4543	0.0382118	195.41	0.00621859	0.16274	5.47307	10.4097	41.6411
12	C20	39.0657	0.0391839	204.039	0.00602491	0.15376	5.8255	9.82189	39.2898
13	C21	40.6257	0.0402336	212.24	0.00586468	0.145766	6.17237	9.42483	37.7006
14	C22	42.158	0.0410552	220.536	0.00576008	0.140301	6.43637	8.92051	35.6838
15	C23	43.6411	0.0420741	228.468	0.00569515	0.13536	6.69318	8.60481	34.421
16	C24	45.1073	0.0431222	236.073	0.00562064	0.130342	6.96522	8.22239	32.8898
17	C25	46.5316	0.0434899	243.914	0.00557322	0.12815	7.08973	7.91605	31.6659
18	C26	47.9264	0.0446066	251.299	0.00561367	0.125849	7.24165	7.57217	30.2892
19	C27	49.2868	0.045225	258.434	0.0055668	0.123091	7.4193	7.34567	29.383
20	C28	50.623	0.0457294	265.687	0.00559676	0.122388	7.47235	7.09978	28.3995
21	C29	51.9303	0.0463357	272.711	0.005648	0.121893	7.51409	6.88469	27.5395
22	C30	53.2182	0.0471955	279.412	0.00571122	0.121012	7.57716	NaN	NaN

The file Leppert2020b_measured_RT_med_gradient.csv contains the retention times and peak widths (as standard deviations) from the measured chromatogram.

measurement_tg = DataFrame(CSV.File("../../data/measurements/Leppert2020b_measured_RT_med_gradient.csv", header=1, silencewarnings=true))
measurement_tg[!, 3] = measurement_tg[!, 3] ./ 1000.0 # conversion from ms -> s
rename!(measurement_tg, [:Name, :tR, :τR])

22 rows × 3 columns

	Name	tR	τR
	String3	Float64	Float64
1	C9	14.7683	0.0669811
2	C10	18.2283	0.0565467
3	C11	21.0283	0.0526464
4	C12	23.5083	0.0609966
5	C13	25.7683	0.0581621
6	C14	27.8883	0.0571819
7	C15	29.8883	0.0574451
8	C16	31.8083	0.0573303
9	C17	33.6683	0.0598955
10	C18	35.4683	0.0616608
11	C19	37.2283	0.0638519
12	C20	38.9083	0.0636418
13	C21	40.5483	0.0664711
14	C22	42.1283	0.068909
15	C23	43.6683	0.0718497
16	C24	45.1483	0.0726997
17	C25	46.5883	0.0772066
18	C26	48.0283	0.0816995
19	C27	49.4283	0.0847638
20	C28	50.8283	0.0920254
21	C29	52.2083	0.0987833
22	C30	53.5483	0.110653

The simulated and measured separations can be compared by comparing the peak lists:

compare_tg = GasChromatographySimulator.compare_peaklist(measurement_tg, peaklist_tg)

22 rows × 9 columns

	Name	tR1	tR2	ΔtR	rel_tR	τR1	τR2	ΔτR	rel_τR
	String3	Float64	Float64	Float64	Float64	Float64	Float64	Float64	Float64
1	C9	14.7683	14.9798	-0.211549	-1.43246	0.0669811	0.049298	0.0176831	26.4001
2	C10	18.2283	18.8744	-0.646118	-3.54459	0.0565467	0.0379536	0.0185931	32.881
3	C11	21.0283	21.8124	-0.784087	-3.72873	0.0526464	0.0344387	0.0182077	34.5849
4	C12	23.5083	24.2789	-0.77061	-3.27804	0.0609966	0.0330431	0.0279535	45.828
5	C13	25.7683	26.4775	-0.709279	-2.75253	0.0581621	0.0330775	0.0250846	43.1288
6	C14	27.8883	28.5219	-0.633627	-2.27202	0.0571819	0.0336235	0.0235584	41.199
7	C15	29.8883	30.4589	-0.570654	-1.90929	0.0574451	0.0344016	0.0230435	40.114
8	C16	31.8083	32.3036	-0.495331	-1.55724	0.0573303	0.0354683	0.021862	38.1333
9	C17	33.6683	34.0856	-0.41731	-1.23948	0.0598955	0.0361809	0.0237146	39.5933
10	C18	35.4683	35.7945	-0.326207	-0.919714	0.0616608	0.0371806	0.0244802	39.7014
11	C19	37.2283	37.4543	-0.226058	-0.607221	0.0638519	0.0382118	0.0256401	40.1556
12	C20	38.9083	39.0657	-0.157394	-0.404526	0.0636418	0.0391839	0.0244579	38.4306
13	C21	40.5483	40.6257	-0.077454	-0.191017	0.0664711	0.0402336	0.0262375	39.472
14	C22	42.1283	42.158	-0.0297202	-0.070547	0.068909	0.0410552	0.0278539	40.4212
15	C23	43.6683	43.6411	0.0271696	0.0622181	0.0718497	0.0420741	0.0297756	41.4415
16	C24	45.1483	45.1073	0.0409738	0.090754	0.0726997	0.0431222	0.0295775	40.6845
17	C25	46.5883	46.5316	0.0566581	0.121614	0.0772066	0.0434899	0.0337167	43.6708
18	C26	48.0283	47.9264	0.101906	0.212179	0.0816995	0.0446066	0.0370929	45.4016
19	C27	49.4283	49.2868	0.141477	0.286226	0.0847638	0.045225	0.0395389	46.6459
20	C28	50.8283	50.623	0.205224	0.40376	0.0920254	0.0457294	0.0462959	50.3078
21	C29	52.2083	51.9303	0.27794	0.532367	0.0987833	0.0463357	0.0524475	53.0935
22	C30	53.5483	53.2182	0.330074	0.616404	0.110653	0.0471955	0.0634578	57.3483

or by comparing the chromatograms:

chrom_tg = DataFrame(CSV.File("../../data/measurements/Leppert2020b_measured_Chrom_med_gradient_x90.csv", header=1, silencewarnings=true))
p_chrom_tg, t_, chrom_ = GasChromatographySimulator.plot_chromatogram(peaklist_tg, (0.0, 55.0); annotation=false, number=true, mirror=true, offset=0.0)
plot!(p_chrom_tg, chrom_tg[!,1], chrom_tg[!,2].*8e-5)
ylims!(-13,13)
xlims!(0.0,55.0)
p_chrom_tg